5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride

C21H20ClN5O2S3 — CID 172966355

IUPAC5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride
SMILESC/C(=N\O)c1ccc(C#N)s1.CC(=O)c1ccc(C#N)s1.CC(N)c1ccc(C#N)s1.Cl
InChIInChI=1S/C7H6N2OS.C7H8N2S.C7H5NOS.ClH/c1-5(9-10)7-3-2-6(4-8)11-7;2*1-5(9)7-3-2-6(4-8)10-7;/h2-3,10H,1H3;2-3,5H,9H2,1H3;2-3H,1H3;1H/b9-5+;;;
InChIKeyQCQIBNCSTIFLDD-GONNCMOWSA-N
MW506.08 g/mol
LogP5.70
Rot. Bonds3

About 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride

5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride (PubChem CID 172966355) has the molecular formula C21H20ClN5O2S3 and a molecular weight of 506.08 g/mol. Its IUPAC name is 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride
PubChem CID172966355
Molecular FormulaC21H20ClN5O2S3
Molecular Weight506.08 g/mol
Exact Mass505.05
IUPAC Name5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride
SMILESC/C(=N\O)c1ccc(C#N)s1.CC(=O)c1ccc(C#N)s1.CC(N)c1ccc(C#N)s1.Cl
InChIInChI=1S/C7H6N2OS.C7H8N2S.C7H5NOS.ClH/c1-5(9-10)7-3-2-6(4-8)11-7;2*1-5(9)7-3-2-6(4-8)10-7;/h2-3,10H,1H3;2-3,5H,9H2,1H3;2-3H,1H3;1H/b9-5+;;;
InChIKeyQCQIBNCSTIFLDD-GONNCMOWSA-N
XLogP5.70
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetylthiophene-2-carboxylic acid;carbanide;methane;methyl 5-acetylthiophene-2-carboxylate;methyl 5-(1-aminoethyl)thiophene-2-carboxylate;methyl 5-(N-hydroxy-C-methylcarbonimidoyl)thiophene-2-carboxylate;palladium;trihydrate
CID 160541112
5-propan-2-ylthiophene-2-carbonitrile
CID 59218723
5-(3-methylbutanoyl)thiophene-2-carbonitrile
CID 131428937
(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
5-cyanothiophene-2-carbohydrazide
CID 141367085
5-[(1S)-1-amino-2-hydroxyethyl]thiophene-2-carbonitrile
CID 130852480
1-[5-(1-amino-3-hydroxypropyl)thiophen-2-yl]ethanone;hydrochloride
CID 170874996
methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate
CID 171865412
(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
CID 123945968
5-[2-(dimethylamino)acetyl]thiophene-2-carbonitrile
CID 55297411

Frequently Asked Questions

What is the IUPAC name of 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride?
The IUPAC name of 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride (CID 172966355) is 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride.
What is the SMILES notation for 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride?
The canonical SMILES for 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride is C/C(=N\O)c1ccc(C#N)s1.CC(=O)c1ccc(C#N)s1.CC(N)c1ccc(C#N)s1.Cl.
What is the InChIKey of 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride?
The InChIKey is QCQIBNCSTIFLDD-GONNCMOWSA-N. The full InChI is InChI=1S/C7H6N2OS.C7H8N2S.C7H5NOS.ClH/c1-5(9-10)7-3-2-6(4-8)11-7;2*1-5(9)7-3-2-6(4-8)10-7;/h2-3,10H,1H3;2-3,5H,9H2,1H3;2-3H,1H3;1H/b9-5+;;;.
What are the key properties of 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride?
5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride has a molecular weight of 506.08 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride is sourced from PubChem (CID 172966355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).